N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(diisopropylamino)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002331
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(diisopropylamino)but-2-ynamide
- Molecular Formula
- C26H26BrN5O
- Molecular Weight
- 503.13 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(diisopropylamino)but-2-ynamide
- InChI
- InChI=1S/C26H26BrN5O/c1-17(2)32(18(3)4)12-6-9-25(33)30-22-10-11-24-23(14-22)26(19(15-28)16-29-24)31-21-8-5-7-20(27)13-21/h5,7-8,10-11,13-14,16-18H,12H2,1-4H3,(H,29,31)(H,30,33)
- InChI Key
- OXGRVGJNLBMVAH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
503.13 g/mol
Computed by RDKit
- logP
-
4.75
Computed by ALOGPS
- logS
-
-4.66
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
81.05 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.